MMsINC Database Search


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MMsINC code: MMs02962319

Type: Neutral
Formula: C₁₇H₁₃BrN₂O

SMILES:

Brc1ccc(cc1)-c1nc(OCC=C)c2c(n1)cccc2

InChI:

InChI=1/C17H13BrN2O/c1-2-11-21-17-14-5-3-4-6-15(14)19-16(20-17)12-7-9-13(18)10-8-12/h2-10H,1,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0181 kcal/mol

Physical Properties
Molecular Weight: 341.208 g/mol	logS: -6.76834	SlogP: 4.6241	Reactive groups: 0

Topological Properties
Globularity: 0.0138461	Sterimol/B1: 2.131	Sterimol/B2: 2.15352	Sterimol/B3: 3.05073
Sterimol/B4: 10.9055	Sterimol/L: 14.693

Surface and Volume Properties
Accessible surface: 552.406	Positive charged surface: 256.3	Negative charged surface: 285.925	Volume: 292.875
Hydrophobic surface: 456.786	Hydrophilic surface: 95.62

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.